[{"content":"I do not post on any social network.\n","permalink":"https://nw13slx.github.io/blog/hello-world/","summary":"\u003cp\u003eI do not post on any social network.\u003c/p\u003e","title":"Hello World"},{"content":"Protein Enhanced diffusion sampling: pushing generative protein dynamics models to rare events and free energy calculation. Enhanced sampling In theory, MD can be accelerated infinitely. In practice, it depends on finding the right CVs: multitask collective variable learning. ML force fields Equivariance: NequIP, Allegro, Vivace. Active learning: FLARE, IDEAL, MatterSim. SimPoly: first fully in-silico pipeline from quantum to bulk polymer properties. Catalysis Dilute alloy catalysis review: from synthesis to active sites. Haber-Bosch on iridium nanoparticles, simulated with IDEAL. Defects in oxides Thesis: impact of extended defects on ion diffusion and reactivity in binary oxides. 0D: Cu point defect chemistry in CeO₂. 1D: dislocations in CeO₂, SrTiO₃. 2D: CeO₂/Y₂O₃ interfaces, perovskite oxide surfaces. Radiation damage SiC: self-irradiation MD simulation. Fe: autonomous basin climbing for rare events. ","permalink":"https://nw13slx.github.io/research/","summary":"What I work on","title":"Research"}]